Interatomic Potentials from First-Principles Calculations: The Force-Matching Method

Method to extract anharmonic force constants from first principles calculations

A method for extracting force constants FCs from first principles is introduced. In principle, provided that forces are accurate enough, it can extract harmonic as well as anharmonic FCs up to any neighbor shell. Symmetries of the FCs as well as those of the lattice are used to reduce the number of parameters to be calculated. The results are illustrated for the case of the Lennard-Jones potent...

Effective Interatomic Potentials Based on The First-Principles Material Database

Effective interatomic potentials are frequently utilized for large-scale simulations of materials. In this work, we generate an effective interatomic potential, with Niobium as an example, using the force-matching method derived from a material database which is created by the first-principle molecular dynamics. It is found that the potentials constructed in the present work are more transferab...

Temperature-dependent effective third-order interatomic force constants from first principles

First-principles interatomic potentials for transition-metal aluminides: Theory and trends across the 3d series

In this paper the first-principles generalized pseudopotential theory ~GPT! of transition-metal interatomic potentials @J. A. Moriarty, Phys. Rev. B 38, 3199 ~1988!# is extended to AB binary compounds and alloys. For general transition-metal ~TM! systems, the GPT total-energy functional involves a volume term, central-force pair potentials, and angular-force multi-ion potentials, which are both...

Ammonia synthesis from first-principles calculations.

The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was u...